3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C8H10N2O3S — CID 114574099

IUPAC3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc(=O)[nH]cn1
InChIInChI=1S/C8H10N2O3S/c1-5(2-8(12)13)14-7-3-6(11)9-4-10-7/h3-5H,2H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyVYOUHBJYNCTUNB-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.73
Rot. Bonds4

About 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 114574099) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID114574099
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc(=O)[nH]cn1
InChIInChI=1S/C8H10N2O3S/c1-5(2-8(12)13)14-7-3-6(11)9-4-10-7/h3-5H,2H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyVYOUHBJYNCTUNB-UHFFFAOYSA-N
XLogP0.73
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 114574099) is 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1cc(=O)[nH]cn1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is VYOUHBJYNCTUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5(2-8(12)13)14-7-3-6(11)9-4-10-7/h3-5H,2H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 114574099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).